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Twin revolutions in wearable technologies and smartphone-delivered digital health interventions have significantly expanded the accessibility and uptake of mobile health (mHealth) interventions across various health science domains. Sequentially randomized experiments called micro-randomized trials (MRTs) have grown in popularity to empirically evaluate the effectiveness of these mHealth intervention components. MRTs have given rise to a new class of causal estimands known as "causal excursion effects", which enable health scientists to assess how intervention effectiveness changes over time or is moderated by individual characteristics, context, or responses in the past. However, current data analysis methods for estimating causal excursion effects require pre-specified features of the observed high-dimensional history to construct a working model of an important nuisance parameter. While machine learning algorithms are ideal for automatic feature construction, their naive application to causal excursion estimation can lead to bias under model misspecification, potentially yielding incorrect conclusions about intervention effectiveness. To address this issue, this paper revisits the estimation of causal excursion effects from a meta-learner perspective, where the analyst remains agnostic to the choices of supervised learning algorithms used to estimate nuisance parameters. The paper presents asymptotic properties of the novel estimators and compares them theoretically and through extensive simulation experiments, demonstrating relative efficiency gains and supporting the recommendation for a doubly robust alternative to existing methods. Finally, the practical utility of the proposed methods is demonstrated by analyzing data from a multi-institution cohort of first-year medical residents in the United States (NeCamp et al., 2020).

Cybersecurity solutions have shown promising performance when detecting ransomware samples that use fixed algorithms and encryption rates. However, due to the current explosion of Artificial Intelligence (AI), sooner than later, ransomware (and malware in general) will incorporate AI techniques to intelligently and dynamically adapt its encryption behavior to be undetected. It might result in ineffective and obsolete cybersecurity solutions, but the literature lacks AI-powered ransomware to verify it. Thus, this work proposes RansomAI, a Reinforcement Learning-based framework that can be integrated into existing ransomware samples to adapt their encryption behavior and stay stealthy while encrypting files. RansomAI presents an agent that learns the best encryption algorithm, rate, and duration that minimizes its detection (using a reward mechanism and a fingerprinting intelligent detection system) while maximizing its damage function. The proposed framework was validated in a ransomware, Ransomware-PoC, that infected a Raspberry Pi 4, acting as a crowdsensor. A pool of experiments with Deep Q-Learning and Isolation Forest (deployed on the agent and detection system, respectively) has demonstrated that RansomAI evades the detection of Ransomware-PoC affecting the Raspberry Pi 4 in a few minutes with >90% accuracy.

In credit scoring, machine learning models are known to outperform standard parametric models. As they condition access to credit, banking supervisors and internal model validation teams need to monitor their predictive performance and to identify the features with the highest impact on performance. To facilitate this, we introduce the XPER methodology to decompose a performance metric (e.g., AUC, $R^2$) into specific contributions associated with the various features of a classification or regression model. XPER is theoretically grounded on Shapley values and is both model-agnostic and performance metric-agnostic. Furthermore, it can be implemented either at the model level or at the individual level. Using a novel dataset of car loans, we decompose the AUC of a machine-learning model trained to forecast the default probability of loan applicants. We show that a small number of features can explain a surprisingly large part of the model performance. Furthermore, we find that the features that contribute the most to the predictive performance of the model may not be the ones that contribute the most to individual forecasts (SHAP). We also show how XPER can be used to deal with heterogeneity issues and significantly boost out-of-sample performance.

Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular dynamics and utilizing the resulting trajectories to train a neural network potential through differentiable trajectory reweighting. Remarkably, this method requires only the native conformation of proteins, eliminating the need for labeled data derived from extensive simulations or memory-intensive end-to-end differentiable simulations. Once trained, the model can be employed to run parallel molecular dynamics simulations and sample folding events for proteins both within and beyond the training distribution, showcasing its extrapolation capabilities. By applying Markov State Models, native-like conformations of the simulated proteins can be predicted from the coarse-grained simulations. Owing to its theoretical transferability and ability to use solely experimental static structures as training data, we anticipate that this approach will prove advantageous for developing new protein force fields and further advancing the study of protein dynamics, folding, and interactions.

Artificial intelligence (AI) has been widely applied in drug discovery with a major task as molecular property prediction. Despite booming techniques in molecular representation learning, fundamentals underlying molecular property prediction haven't been carefully examined yet. In this study, we conducted a systematic evaluation on a collection of representative models using various molecular representations. In addition to the commonly used MoleculeNet benchmark datasets, we also assembled a suite of opioids-related datasets from ChEMBL and two additional activity datasets from literature. To interrogate the basic predictive power, we also assembled a series of descriptors datasets with varying sizes to evaluate the models' performance. In total, we trained 62,820 models, including 50,220 models on fixed representations, 4,200 models on SMILES sequences and 8,400 models on molecular graphs. We first conducted dataset profiling and highlighted the activity-cliffs issue in the opioids-related datasets. We then conducted rigorous model evaluation and addressed key questions therein. Furthermore, we examined inter-/intra-scaffold chemical space generalization and found that activity cliffs significantly can impact prediction performance. Based on extensive experimentation and rigorous comparison, representation learning models still show limited performance in molecular property prediction in most datasets. Finally, we explored into potential causes why representation learning models fail and highlighted the importance of dataset size. By taking this respite, we reflected on the fundamentals underlying molecular property prediction, the awareness of which can, hopefully, bring better AI techniques in this field.

Deep learning (DL)-based rib fracture detection has shown promise of playing an important role in preventing mortality and improving patient outcome. Normally, developing DL-based object detection models requires huge amount of bounding box annotation. However, annotating medical data is time-consuming and expertise-demanding, making obtaining a large amount of fine-grained annotations extremely infeasible. This poses pressing need of developing label-efficient detection models to alleviate radiologists' labeling burden. To tackle this challenge, the literature of object detection has witnessed an increase of weakly-supervised and semi-supervised approaches, yet still lacks a unified framework that leverages various forms of fully-labeled, weakly-labeled, and unlabeled data. In this paper, we present a novel omni-supervised object detection network, ORF-Netv2, to leverage as much available supervision as possible. Specifically, a multi-branch omni-supervised detection head is introduced with each branch trained with a specific type of supervision. A co-training-based dynamic label assignment strategy is then proposed to enable flexibly and robustly learning from the weakly-labeled and unlabeled data. Extensively evaluation was conducted for the proposed framework with three rib fracture datasets on both chest CT and X-ray. By leveraging all forms of supervision, ORF-Netv2 achieves mAPs of 34.7, 44.7, and 19.4 on the three datasets, respectively, surpassing the baseline detector which uses only box annotations by mAP gains of 3.8, 4.8, and 5.0, respectively. Furthermore, ORF-Netv2 consistently outperforms other competitive label-efficient methods over various scenarios, showing a promising framework for label-efficient fracture detection.

Deep neural networks (DNNs) have become a proven and indispensable machine learning tool. As a black-box model, it remains difficult to diagnose what aspects of the model's input drive the decisions of a DNN. In countless real-world domains, from legislation and law enforcement to healthcare, such diagnosis is essential to ensure that DNN decisions are driven by aspects appropriate in the context of its use. The development of methods and studies enabling the explanation of a DNN's decisions has thus blossomed into an active, broad area of research. A practitioner wanting to study explainable deep learning may be intimidated by the plethora of orthogonal directions the field has taken. This complexity is further exacerbated by competing definitions of what it means ``to explain'' the actions of a DNN and to evaluate an approach's ``ability to explain''. This article offers a field guide to explore the space of explainable deep learning aimed at those uninitiated in the field. The field guide: i) Introduces three simple dimensions defining the space of foundational methods that contribute to explainable deep learning, ii) discusses the evaluations for model explanations, iii) places explainability in the context of other related deep learning research areas, and iv) finally elaborates on user-oriented explanation designing and potential future directions on explainable deep learning. We hope the guide is used as an easy-to-digest starting point for those just embarking on research in this field.

With the advances of data-driven machine learning research, a wide variety of prediction problems have been tackled. It has become critical to explore how machine learning and specifically deep learning methods can be exploited to analyse healthcare data. A major limitation of existing methods has been the focus on grid-like data; however, the structure of physiological recordings are often irregular and unordered which makes it difficult to conceptualise them as a matrix. As such, graph neural networks have attracted significant attention by exploiting implicit information that resides in a biological system, with interactive nodes connected by edges whose weights can be either temporal associations or anatomical junctions. In this survey, we thoroughly review the different types of graph architectures and their applications in healthcare. We provide an overview of these methods in a systematic manner, organized by their domain of application including functional connectivity, anatomical structure and electrical-based analysis. We also outline the limitations of existing techniques and discuss potential directions for future research.

This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.

Predictions obtained by, e.g., artificial neural networks have a high accuracy but humans often perceive the models as black boxes. Insights about the decision making are mostly opaque for humans. Particularly understanding the decision making in highly sensitive areas such as healthcare or fifinance, is of paramount importance. The decision-making behind the black boxes requires it to be more transparent, accountable, and understandable for humans. This survey paper provides essential definitions, an overview of the different principles and methodologies of explainable Supervised Machine Learning (SML). We conduct a state-of-the-art survey that reviews past and recent explainable SML approaches and classifies them according to the introduced definitions. Finally, we illustrate principles by means of an explanatory case study and discuss important future directions.